MMsINC Database Search


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MMsINC code: MMs00064785

Type: Neutral
Formula: C₁₀H₁₁N₃O₂

SMILES:

O(CC)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H11N3O2/c1-2-15-10(14)13-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.66521 kcal/mol

Physical Properties
Molecular Weight: 205.217 g/mol	logS: -3.01244	SlogP: 2.1313	Reactive groups: 0

Topological Properties
Globularity: 0.00832101	Sterimol/B1: 2.37467	Sterimol/B2: 2.37582	Sterimol/B3: 3.72767
Sterimol/B4: 4.03781	Sterimol/L: 15.2298

Surface and Volume Properties
Accessible surface: 421.852	Positive charged surface: 273.885	Negative charged surface: 147.967	Volume: 191.375
Hydrophobic surface: 278.615	Hydrophilic surface: 143.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.